中国物理B ›› 2010, Vol. 19 ›› Issue (11): 113602-113604.doi: 10.1088/1674-1056/19/11/113602

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

The density functional calculations on the structural and electronic properties of the endohedral fullerene dimer (N2@C60)2

高虹1, 朱卫华1, 唐春梅1, 耿芳芳1, 姚长达1, 徐云玲1, 邓开明2   

  1. (1)College of Science, Hohai University, Nanjing 210098, China; (2)Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China
  • 收稿日期:2010-02-03 修回日期:2010-03-30 出版日期:2010-11-15 发布日期:2010-11-15
  • 基金资助:
    Project supported by the Special Foundation of National Natural Science (Grant No. 10947132), the Fundamental Research Funds for the Central Universities, the Research Starting Foundation of Hohai University (Grant No. 2084/40801130), the Natural Science Foundation of Hohai University (Grant Nos. 2008431211 and 2008430311), and the Excellent Innovation Personal Support Plan of Hohai University.

The density functional calculations on the structural and electronic properties of the endohedral fullerene dimer (N2@C60)2

Gao Hong(高虹)a), Zhu Wei-Hua(朱卫华)a), Tang Chun-Mei(唐春梅)a), Geng Fang-Fang(耿芳芳)a), Yao Chang-Da(姚长达)a), Xu Yun-Ling(徐云玲)a), and Deng Kai-Ming(邓开明)b)   

  1. a College of Science, Hohai University, Nanjing 210098, China; b Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China
  • Received:2010-02-03 Revised:2010-03-30 Online:2010-11-15 Published:2010-11-15
  • Supported by:
    Project supported by the Special Foundation of National Natural Science (Grant No. 10947132), the Fundamental Research Funds for the Central Universities, the Research Starting Foundation of Hohai University (Grant No. 2084/40801130), the Natural Science Foundation of Hohai University (Grant Nos. 2008431211 and 2008430311), and the Excellent Innovation Personal Support Plan of Hohai University.

摘要: The generalised gradient approximation based on density functional theory is used to study the structural and electronic properties of the endohedral fullerene dimer (N2@C60)2. Four N atoms sit at the cage centres in the form of two N_2 molecules. The density of states and Mulliken charge analysis explore that the energy levels from -6 to -10 eV are mainly influenced by the N2 molecules.

Abstract: The generalised gradient approximation based on density functional theory is used to study the structural and electronic properties of the endohedral fullerene dimer (N2@C60)2. Four N atoms sit at the cage centres in the form of two N2 molecules. The density of states and Mulliken charge analysis explore that the energy levels from -6 to -10 eV are mainly influenced by the N2 molecules.

Key words: (C60)2, (N2@C60)2 dimer, electronic property, density functional

中图分类号: 

  • 31.15.E-
36.40.Cg (Electronic and magnetic properties of clusters)